(1R,2S,4R,5R,8R,9R,11R)-9-formyl-5-methyl-13-propan-2-yl-2-(trifluoromethylsulfonyloxymethyl)tetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

C21H27F3O6S — CID 22082715

IUPAC(1R,2S,4R,5R,8R,9R,11R)-9-formyl-5-methyl-13-propan-2-yl-2-(trifluoromethylsulfonyloxymethyl)tetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
SMILESCC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(COS(=O)(=O)C(F)(F)F)[C@]13C(=O)O
InChIInChI=1S/C21H27F3O6S/c1-11(2)16-6-13-7-18(9-25)15-5-4-12(3)14(15)8-19(13,20(16,18)17(26)27)10-30-31(28,29)21(22,23)24/h6,9,11-15H,4-5,7-8,10H2,1-3H3,(H,26,27)/t12-,13+,14-,15-,18-,19+,20+/m1/s1
InChIKeyYSLLFNNOPBRLGK-WLKSBDNNSA-N
MW464.50 g/mol
LogP3.78
Rot. Bonds6

About (1R,2S,4R,5R,8R,9R,11R)-9-formyl-5-methyl-13-propan-2-yl-2-(trifluoromethylsulfonyloxymethyl)tetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

(1R,2S,4R,5R,8R,9R,11R)-9-formyl-5-methyl-13-propan-2-yl-2-(trifluoromethylsulfonyloxymethyl)tetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (PubChem CID 22082715) has the molecular formula C21H27F3O6S and a molecular weight of 464.50 g/mol. Its IUPAC name is (1R,2S,4R,5R,8R,9R,11R)-9-formyl-5-methyl-13-propan-2-yl-2-(trifluoromethylsulfonyloxymethyl)tetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,4R,5R,8R,9R,11R)-9-formyl-5-methyl-13-propan-2-yl-2-(trifluoromethylsulfonyloxymethyl)tetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
PubChem CID22082715
Molecular FormulaC21H27F3O6S
Molecular Weight464.50 g/mol
Exact Mass464.15
IUPAC Name(1R,2S,4R,5R,8R,9R,11R)-9-formyl-5-methyl-13-propan-2-yl-2-(trifluoromethylsulfonyloxymethyl)tetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
SMILESCC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(COS(=O)(=O)C(F)(F)F)[C@]13C(=O)O
InChIInChI=1S/C21H27F3O6S/c1-11(2)16-6-13-7-18(9-25)15-5-4-12(3)14(15)8-19(13,20(16,18)17(26)27)10-30-31(28,29)21(22,23)24/h6,9,11-15H,4-5,7-8,10H2,1-3H3,(H,26,27)/t12-,13+,14-,15-,18-,19+,20+/m1/s1
InChIKeyYSLLFNNOPBRLGK-WLKSBDNNSA-N
XLogP3.78
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze (1R,2S,4R,5R,8R,9R,11R)-9-formyl-5-methyl-13-propan-2-yl-2-(trifluoromethylsulfonyloxymethyl)tetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5R,8R,9R,11R)-9-formyl-5-methyl-13-propan-2-yl-2-(trifluoromethylsulfonyloxymethyl)tetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The IUPAC name of (1R,2S,4R,5R,8R,9R,11R)-9-formyl-5-methyl-13-propan-2-yl-2-(trifluoromethylsulfonyloxymethyl)tetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (CID 22082715) is (1R,2S,4R,5R,8R,9R,11R)-9-formyl-5-methyl-13-propan-2-yl-2-(trifluoromethylsulfonyloxymethyl)tetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid.
What is the SMILES notation for (1R,2S,4R,5R,8R,9R,11R)-9-formyl-5-methyl-13-propan-2-yl-2-(trifluoromethylsulfonyloxymethyl)tetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The canonical SMILES for (1R,2S,4R,5R,8R,9R,11R)-9-formyl-5-methyl-13-propan-2-yl-2-(trifluoromethylsulfonyloxymethyl)tetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(COS(=O)(=O)C(F)(F)F)[C@]13C(=O)O.
What is the InChIKey of (1R,2S,4R,5R,8R,9R,11R)-9-formyl-5-methyl-13-propan-2-yl-2-(trifluoromethylsulfonyloxymethyl)tetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The InChIKey is YSLLFNNOPBRLGK-WLKSBDNNSA-N. The full InChI is InChI=1S/C21H27F3O6S/c1-11(2)16-6-13-7-18(9-25)15-5-4-12(3)14(15)8-19(13,20(16,18)17(26)27)10-30-31(28,29)21(22,23)24/h6,9,11-15H,4-5,7-8,10H2,1-3H3,(H,26,27)/t12-,13+,14-,15-,18-,19+,20+/m1/s1.
What are the key properties of (1R,2S,4R,5R,8R,9R,11R)-9-formyl-5-methyl-13-propan-2-yl-2-(trifluoromethylsulfonyloxymethyl)tetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
(1R,2S,4R,5R,8R,9R,11R)-9-formyl-5-methyl-13-propan-2-yl-2-(trifluoromethylsulfonyloxymethyl)tetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid has a molecular weight of 464.50 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5R,8R,9R,11R)-9-formyl-5-methyl-13-propan-2-yl-2-(trifluoromethylsulfonyloxymethyl)tetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is sourced from PubChem (CID 22082715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).